CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	Chair	¹A_1g
1	2	no	twist boat	¹A

Conformer 1 (Chair)

Jump to S1C2

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-235.723918
Energy at 298.15K	-235.738315
HF Energy	-235.723918
Nuclear repulsion energy

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3016	2957	0.00
2	A_1g	2964	2906	0.00
3	A_1g	1510	1480	0.00
4	A_1g	1170	1147	0.00
5	A_1g	796	780	0.00
6	A_1g	380	373	0.00
7	A_1u	1362	1335	0.00
8	A_1u	1116	1095	0.00
9	A_1u	1083	1062	0.00
10	A_2g	1331	1305	0.00
11	A_2g	1061	1040	0.00
12	A_2u	3026	2966	176.88
13	A_2u	2968	2910	76.93
14	A_2u	1493	1464	11.36
15	A_2u	1031	1011	1.47
16	A_2u	517	507	0.50
17	E_g	3016	2957	0.00
17	E_g	3016	2957	0.00
18	E_g	2965	2907	0.00
18	E_g	2965	2907	0.00
19	E_g	1480	1451	0.00
19	E_g	1480	1451	0.00
20	E_g	1369	1342	0.00
20	E_g	1369	1342	0.00
21	E_g	1281	1255	0.00
21	E_g	1281	1255	0.00
22	E_g	1025	1005	0.00
22	E_g	1025	1005	0.00
23	E_g	784	768	0.00
23	E_g	784	768	0.00
24	E_g	422	413	0.00
24	E_g	422	413	0.00
25	E_u	3013	2954	135.77
25	E_u	3013	2954	135.77
26	E_u	2960	2902	42.03
26	E_u	2960	2902	42.03
27	E_u	1487	1458	2.27
27	E_u	1487	1458	2.27
28	E_u	1373	1346	3.68
28	E_u	1373	1346	3.68
29	E_u	1276	1251	3.03
29	E_u	1276	1251	3.03
30	E_u	908	890	1.99
30	E_u	908	890	1.99
31	E_u	856	839	1.25
31	E_u	856	839	1.25
32	E_u	227	222	0.02
32	E_u	227	222	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36851.4 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 36129.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-31G*

A	B	C
0.14257	0.14257	0.08146

See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.467	0.232
C2	-1.270	0.734	0.232
C3	1.270	0.734	0.232
C4	0.000	1.467	-0.232
C5	-1.270	-0.734	-0.232
C6	1.270	-0.734	-0.232
H7	0.000	-1.525	1.335
H8	-1.321	0.762	1.335
H9	1.321	0.762	1.335
H10	0.000	1.525	-1.335
H11	-1.321	-0.762	-1.335
H12	1.321	-0.762	-1.335
H13	0.000	-2.505	-0.139
H14	-2.169	1.252	-0.139
H15	2.169	1.252	-0.139
H16	0.000	2.505	0.139
H17	-2.169	-1.252	0.139
H18	2.169	-1.252	0.139

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5410	2.5410	2.9705	1.5387	1.5387	1.1045	2.8163	2.8163	3.3775	2.1670	2.1670	1.1017	3.4981	3.4981	3.9726	2.1816	2.1816
C2	2.5410		2.5410	1.5387	1.5387	2.9705	2.8163	1.1045	2.8163	2.1670	2.1670	3.3775	3.4981	1.1017	3.4981	2.1816	2.1816	3.9726
C3	2.5410	2.5410		1.5387	2.9705	1.5387	2.8163	2.8163	1.1045	2.1670	3.3775	2.1670	3.4981	3.4981	1.1017	2.1816	3.9726	2.1816
C4	2.9705	1.5387	1.5387		2.5410	2.5410	3.3775	2.1670	2.1670	1.1045	2.8163	2.8163	3.9726	2.1816	2.1816	1.1017	3.4981	3.4981
C5	1.5387	1.5387	2.9705	2.5410		2.5410	2.1670	2.1670	3.3775	2.8163	1.1045	2.8163	2.1816	2.1816	3.9726	3.4981	1.1017	3.4981
C6	1.5387	2.9705	1.5387	2.5410	2.5410		2.1670	3.3775	2.1670	2.8163	2.8163	1.1045	2.1816	3.9726	2.1816	3.4981	3.4981	1.1017
H7	1.1045	2.8163	2.8163	3.3775	2.1670	2.1670		2.6413	2.6413	4.0535	3.0748	3.0748	1.7695	3.8196	3.8196	4.2033	2.4920	2.4920
H8	2.8163	1.1045	2.8163	2.1670	2.1670	3.3775	2.6413		2.6413	3.0748	3.0748	4.0535	3.8196	1.7695	3.8196	2.4920	2.4920	4.2033
H9	2.8163	2.8163	1.1045	2.1670	3.3775	2.1670	2.6413	2.6413		3.0748	4.0535	3.0748	3.8196	3.8196	1.7695	2.4920	4.2033	2.4920
H10	3.3775	2.1670	2.1670	1.1045	2.8163	2.8163	4.0535	3.0748	3.0748		2.6413	2.6413	4.2033	2.4920	2.4920	1.7695	3.8196	3.8196
H11	2.1670	2.1670	3.3775	2.8163	1.1045	2.8163	3.0748	3.0748	4.0535	2.6413		2.6413	2.4920	2.4920	4.2033	3.8196	1.7695	3.8196
H12	2.1670	3.3775	2.1670	2.8163	2.8163	1.1045	3.0748	4.0535	3.0748	2.6413	2.6413		2.4920	4.2033	2.4920	3.8196	3.8196	1.7695
H13	1.1017	3.4981	3.4981	3.9726	2.1816	2.1816	1.7695	3.8196	3.8196	4.2033	2.4920	2.4920		4.3380	4.3380	5.0167	2.5198	2.5198
H14	3.4981	1.1017	3.4981	2.1816	2.1816	3.9726	3.8196	1.7695	3.8196	2.4920	2.4920	4.2033	4.3380		4.3380	2.5198	2.5198	5.0167
H15	3.4981	3.4981	1.1017	2.1816	3.9726	2.1816	3.8196	3.8196	1.7695	2.4920	4.2033	2.4920	4.3380	4.3380		2.5198	5.0167	2.5198
H16	3.9726	2.1816	2.1816	1.1017	3.4981	3.4981	4.2033	2.4920	2.4920	1.7695	3.8196	3.8196	5.0167	2.5198	2.5198		4.3380	4.3380
H17	2.1816	2.1816	3.9726	3.4981	1.1017	3.4981	2.4920	2.4920	4.2033	3.8196	1.7695	3.8196	2.5198	2.5198	5.0167	4.3380		4.3380
H18	2.1816	3.9726	2.1816	3.4981	3.4981	1.1017	2.4920	4.2033	2.4920	3.8196	3.8196	1.7695	2.5198	5.0167	2.5198	4.3380	4.3380

picture of Cyclohexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	111.615	C1	C5	H11	108.972
C1	C5	H17	110.476	C1	C6	C3	111.615
C1	C6	H12	108.972	C1	C6	H18	110.476
C2	C4	C3	111.615	C2	C4	H10	108.972
C2	C4	H16	110.476	C2	C5	H11	108.972
C2	C5	H17	110.476	C3	C4	H10	108.972
C3	C4	H16	110.476	C3	C6	H12	108.972
C3	C6	H18	110.476	C4	C2	C5	111.615
C4	C2	H8	108.972	C4	C2	H14	110.476
C4	C3	C6	111.615	C4	C3	H9	108.972
C4	C3	H15	110.476	C5	C1	C6	111.615
C5	C1	H7	108.972	C5	C1	H13	110.476
C5	C2	H8	108.972	C5	C2	H14	110.476
C6	C1	H7	108.972	C6	C1	H13	110.476
C6	C3	H9	108.972	C6	C3	H15	110.476
H7	C1	H13	106.159	H8	C2	H14	106.159
H9	C3	H15	106.159	H10	C4	H16	106.159
H11	C5	H17	106.159	H12	C6	H18	106.159

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.264
2	C	-0.264
3	C	-0.264
4	C	-0.264
5	C	-0.264
6	C	-0.264
7	H	0.131
8	H	0.131
9	H	0.131
10	H	0.131
11	H	0.131
12	H	0.131
13	H	0.133
14	H	0.133
15	H	0.133
16	H	0.133
17	H	0.133
18	H	0.133

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.872	0.000	0.000
y	0.000	-39.872	0.000
z	0.000	0.000	-39.277

Traceless
	x	y	z
x	-0.297	0.000	0.000
y	0.000	-0.297	0.000
z	0.000	0.000	0.595

Polar
3z²-r²	1.190
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.674	0.000	0.000
y	0.000	9.674	0.000
z	0.000	0.000	8.527

<r²> (average value of r²) Å²

<r²>	166.593
(<r²>)^1/2	12.907

Conformer 2 (twist boat)

Jump to S1C1

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-235.712167
Energy at 298.15K
HF Energy	-235.712167
Nuclear repulsion energy

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3043	2983	159.11
2	A	3024	2964	0.89
3	A	3010	2951	0.00
4	A	2990	2931	3.42
5	A	2984	2926	56.72
6	A	2974	2915	0.02
7	A	1521	1491	0.01
8	A	1507	1478	7.11
9	A	1480	1451	0.00
10	A	1367	1340	0.00
11	A	1348	1322	0.04
12	A	1325	1299	0.00
13	A	1293	1267	0.18
14	A	1255	1231	0.00
15	A	1244	1219	0.00
16	A	1051	1030	0.18
17	A	1021	1001	0.00
18	A	954	935	0.01
19	A	875	858	0.00
20	A	789	774	0.10
21	A	768	753	1.96
22	A	456	447	0.00
23	A	437	429	0.42
24	A	294	288	0.00
25	A	114i	112i	0.00
26	B	3034	2974	66.28
27	B	3023	2964	59.58
28	B	3010	2951	74.01
29	B	2988	2930	92.44
30	B	2975	2917	0.16
31	B	2970	2912	52.60
32	B	1500	1470	1.54
33	B	1493	1464	0.98
34	B	1485	1456	0.26
35	B	1375	1348	5.20
36	B	1363	1336	6.04
37	B	1361	1334	0.52
38	B	1300	1274	1.56
39	B	1163	1140	0.08
40	B	1149	1126	1.84
41	B	1111	1090	0.00
42	B	1089	1068	0.00
43	B	1000	980	1.14
44	B	858	842	1.37
45	B	850	833	1.43
46	B	764	749	1.16
47	B	550	539	0.96
48	B	207	203	0.05

Unscaled Zero Point Vibrational Energy (zpe) 36754.7 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 36034.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-31G*

A	B	C
0.14281	0.13874	0.08284

See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.369	0.000	0.428
C2	-0.781	-1.270	-0.212
C3	-0.781	1.270	-0.211
C4	-1.369	-0.000	0.428
C5	0.781	1.270	-0.212
C6	0.781	-1.270	-0.211
H7	1.163	0.001	1.511
H8	-1.167	-2.159	0.310
H9	-1.165	2.159	0.313
H10	-1.163	-0.001	1.511
H11	1.167	2.159	0.310
H12	1.165	-2.159	0.313
H13	2.465	-0.000	0.324
H14	-1.149	-1.339	-1.248
H15	-1.151	1.341	-1.246
H16	-2.465	0.000	0.324
H17	1.149	1.339	-1.248
H18	1.151	-1.341	-1.246

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5776	2.5773	2.7378	1.5389	1.5392	1.1022	3.3324	3.3310	2.7541	2.1716	2.1715	1.1014	3.3084	3.3094	3.8356	2.1570	2.1570
C2	2.5776		2.5405	1.5389	2.9814	1.5613	2.8919	1.1008	3.4899	2.1742	3.9777	2.2030	3.5265	1.1021	2.8332	2.1767	3.4068	2.1921
C3	2.5773	2.5405		1.5392	1.5613	2.9823	2.8910	3.4903	1.1008	2.1743	2.2028	3.9776	3.5266	2.8325	1.1020	2.1767	2.1920	3.4095
C4	2.7378	1.5389	1.5392		2.5776	2.5773	2.7541	2.1716	2.1715	1.1022	3.3324	3.3310	3.8356	2.1570	2.1570	1.1014	3.3084	3.3094
C5	1.5389	2.9814	1.5613	2.5776		2.5405	2.1742	3.9777	2.2030	2.8919	1.1008	3.4899	2.1767	3.4068	2.1921	3.5265	1.1021	2.8332
C6	1.5392	1.5613	2.9823	2.5773	2.5405		2.1743	2.2028	3.9776	2.8910	3.4903	1.1008	2.1767	2.1920	3.4095	3.5266	2.8325	1.1020
H7	1.1022	2.8919	2.8910	2.7541	2.1742	2.1743		3.3965	3.3936	2.3268	2.4704	2.4693	1.7620	3.8416	3.8416	3.8180	3.0672	3.0670
H8	3.3324	1.1008	3.4903	2.1716	3.9777	2.2028	3.3965		4.3178	2.4704	4.9082	2.3320	4.2252	1.7608	3.8310	2.5197	4.4754	2.9086
H9	3.3310	3.4899	1.1008	2.1715	2.2030	3.9776	3.3936	4.3178		2.4693	2.3320	4.9064	4.2241	3.8308	1.7610	2.5198	2.9098	4.4776
H10	2.7541	2.1742	2.1743	1.1022	2.8919	2.8910	2.3268	2.4704	2.4693		3.3965	3.3936	3.8180	3.0672	3.0670	1.7620	3.8416	3.8416
H11	2.1716	3.9777	2.2028	3.3324	1.1008	3.4903	2.4704	4.9082	2.3320	3.3965		4.3178	2.5197	4.4754	2.9086	4.2252	1.7608	3.8310
H12	2.1715	2.2030	3.9776	3.3310	3.4899	1.1008	2.4693	2.3320	4.9064	3.3936	4.3178		2.5198	2.9098	4.4776	4.2241	3.8308	1.7610
H13	1.1014	3.5265	3.5266	3.8356	2.1767	2.1767	1.7620	4.2252	4.2241	3.8180	2.5197	2.5198		4.1629	4.1643	4.9306	2.4492	2.4483
H14	3.3084	1.1021	2.8325	2.1570	3.4068	2.1920	3.8416	1.7608	3.8308	3.0672	4.4754	2.9098	4.1629		2.6808	2.4492	3.5293	2.2997
H15	3.3094	2.8332	1.1020	2.1570	2.1921	3.4095	3.8416	3.8310	1.7610	3.0670	2.9086	4.4776	4.1643	2.6808		2.4483	2.2997	3.5347
H16	3.8356	2.1767	2.1767	1.1014	3.5265	3.5266	3.8180	2.5197	2.5198	1.7620	4.2252	4.2241	4.9306	2.4492	2.4483		4.1629	4.1643
H17	2.1570	3.4068	2.1920	3.3084	1.1021	2.8325	3.0672	4.4754	2.9098	3.8416	1.7608	3.8308	2.4492	3.5293	2.2997	4.1629		2.6808
H18	2.1570	2.1921	3.4095	3.3094	2.8332	1.1020	3.0670	2.9086	4.4776	3.8416	3.8310	1.7610	2.4483	2.2997	3.5347	4.1643	2.6808

picture of Cyclohexane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	59.751	C1	C5	H11	109.563
C1	C5	H17	108.205	C1	C6	C3	59.757
C1	C6	H12	109.402	C1	C6	H18	108.644
C2	C4	C3	111.381	C2	C4	H10	109.897
C2	C4	H16	109.980	C2	C5	H11	150.283
C2	C5	H17	103.499	C3	C4	H10	109.541
C3	C4	H16	109.727	C3	C6	H12	150.366
C3	C6	H18	103.513	C4	C2	C5	59.751
C4	C2	H8	109.563	C4	C2	H14	108.205
C4	C3	C6	59.757	C4	C3	H9	109.402
C4	C3	H15	108.644	C5	C1	C6	111.381
C5	C1	H7	109.897	C5	C1	H13	109.980
C5	C2	H8	150.283	C5	C2	H14	103.499
C6	C1	H7	109.541	C6	C1	H13	109.727
C6	C3	H9	150.366	C6	C3	H15	103.513
H7	C1	H13	106.178	H8	C2	H14	106.217
H9	C3	H15	106.120	H10	C4	H16	106.178
H11	C5	H17	106.217	H12	C6	H18	106.120

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.272
2	C	-0.270
3	C	-0.270
4	C	-0.272
5	C	-0.270
6	C	-0.270
7	H	0.136
8	H	0.136
9	H	0.136
10	H	0.136
11	H	0.136
12	H	0.136
13	H	0.133
14	H	0.135
15	H	0.135
16	H	0.133
17	H	0.135
18	H	0.135

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.027	0.027
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.772	-0.000	0.000
y	-0.000	-39.883	0.000
z	0.000	0.000	-39.114

Traceless
	x	y	z
x	-0.273	-0.000	0.000
y	-0.000	-0.440	0.000
z	0.000	0.000	0.713

Polar
3z²-r²	1.427
x²-y²	0.111
xy	-0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.536	0.000	0.000
y	0.000	9.504	0.000
z	0.000	0.000	8.417

<r²> (average value of r²) Å²

<r²>	166.646
(<r²>)^1/2	12.909

All results from a given calculation for C₆H₁₂ (Cyclohexane)

using model chemistry: B97D3/6-31G*

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12 (Cyclohexane)

using model chemistry: B97D3/6-31G*

States and conformations

Conformer 1 (Chair)

Conformer 2 (twist boat)

All results from a given calculation for C₆H₁₂ (Cyclohexane)